GGA-SCAN failure to describe multiple valance states of copper

ORAL

Abstract

The Strongly Constrained and appropriately normed meta-GGA (GGA-SCAN) is a parameter-free first principles density-functional celebrated for correctly describing spectral properties of strongly correlated systems. GGA-SCAN correctly predicts the gapping of e.g. Mott insulators and cuprite superconductors, where conventional GGA functionals fail. We test GGA-SCAN's predictive power for thermochemical formation enthalpies of cuprous oxide Cu2O, cupric oxide CuO, and YBa2Cu3O7-δ (YBCO), and find that SCAN fails to predict the relative stability of Cu+I(d10) vs. Cu+II(d9), excessively stabilizing Cu+II(d9) such that Cu2O is thermochemically unstable. Ensuingly, GGA-SCAN also predicts unphysical defect structures for YBCO at small δ. While conventional GGA functionals can be corrected for both spectral and thermochemical properties by Hubbard-U corrections, GGA-SCAN cannot.

Presenters

  • Hannes Raebiger

    Yokohama Natl Univ

Authors

  • Hannes Raebiger

    Yokohama Natl Univ

  • Noriyuki Egawa

    Yokohama Natl Univ

  • Soungmin Bae

    Yokohama Natl University & Tokyo Tech